3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-2.5043 -2.5527 -0.0749 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 1.5401 -0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 0.2172 0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5535 -0.9299 0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 0.5496 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 1.2155 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6553 1.6329 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 -0.2007 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 1.9659 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 0.1322 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8134 0.5102 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1691 -1.0127 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 -0.4621 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 0.4821 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3522 0.2751 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5594 -1.4985 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8189 -0.5543 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6531 -1.5447 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7960 -0.0998 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7094 0.3346 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 2.2255 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5990 -1.0036 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 2.8103 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -0.4459 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 0.9866 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8019 -0.4356 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 1.2523 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 -1.8189 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 0.7851 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1185 0.9324 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4334 -2.2666 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6706 -0.5901 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3762 -2.3509 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1217 -0.7501 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7471 0.0337 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4417 0.9921 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 28 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-phenoxyphenyl)-3-prop-2-enylthiourea
4.2 InChl
InChI=1S/C16H16N2OS/c1-2-12-17-16(20)18-13-8-10-15(11-9-13)19-14-6-4-3-5-7-14/h2-11H,1,12H2,(H2,17,18,20)
4.3 InChlKey
IYVOSINKOLNEHE-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCNC(=S)NC1=CC=C(C=C1)OC2=CC=CC=C2
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
